GENERAL INFO

Title: 000203170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1149.76210401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4133 0.6027 1.7967 6.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6678 -149.5169 -159.8572 -0.6115 20.1407 -2.6131

JOB |

Energies

Energy Value Units
SCF Done: -1149.76200607 Eh
Zero-point correction 0.445346 Eh
Thermal correction to Energy 0.470498 Eh
Thermal correction to Enthalpy 0.471442 Eh
Thermal correction to Gibbs Free Energy 0.386907 Eh
Sum of electronic and zero-point Energies -1149.316660 Eh
Sum of electronic and thermal Energies -1149.291508 Eh
Sum of electronic and thermal Enthalpies -1149.290564 Eh
Sum of electronic and thermal Free Energies -1149.375099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2994 -2.0559 0.9012 6.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8888 -160.0021 -150.0655 -19.7364 -2.2514 -1.7600

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